| Title: | Predicting d0 magnetism
|
| Authors: | Andrea Droghetti, C.D. Pemmaraju and Stefano Sanvito., 2008 |
| Abstract: | Predicting magnetism originating from 2p orbitals is a delicate problem, which depends on the subtle interplay between covalency and Hund's coupling. Calculations based on density-functional theory and the local spin-density approximation fail in two remarkably different ways. On one hand the excessive delocalization of spin-polarized holes leads to half-metallic ground states and the expectation of room-temperature ferromagnetism. On the other hand, in some cases a magnetic ground state may not be predicted at all. We demonstrate that a simple self-interaction correction scheme modifies both these situations via an enhanced localization of the holes responsible for the magnetism and possibly Jahn-Teller distortion. In both cases the ground state becomes insulating and the magnetic coupling between the impurities becomes weak. |
| ICHEC Project: | Transport properties of organic macromolecules: modeling at the boundaries between biology and nano-electronics |
| Publication: | Phys. Rev. B, 78, 140404(R), (2008). |
| URL: | http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000078000014140404000001&idtype=cvips&gifs=yes |
| Keywords: | aluminium, density functional theory, ferromagnetic materials, ground states, impurity states, Jahn-Teller effect, localised states, magnetic impurities, magnetic moments, silicon compounds |
| Status: | Published |
